4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid

C23H22N4O6 — CID 136657725

IUPAC4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(O)C1=Cc1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O
InChIInChI=1S/C23H22N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,20,23,25,28,32-33H,1-2H3,(H,30,31)
InChIKeyHLKMARXWLIEEGA-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.75
Rot. Bonds5

About 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid

4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid (PubChem CID 136657725) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid
PubChem CID136657725
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(O)C1=Cc1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O
InChIInChI=1S/C23H22N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,20,23,25,28,32-33H,1-2H3,(H,30,31)
InChIKeyHLKMARXWLIEEGA-UHFFFAOYSA-N
XLogP1.75
TPSA151.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59951525
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-2,4-dimethylpenta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 163957379
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
4-[4-[1-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]ethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 54283781
4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
CID 59958885
(4Z)-4-[(E)-3-[5-carboxy-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-3-hydroxy-2-(4-sulfophenyl)-3H-pyrazole-5-carboxylic acid
CID 137131488
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
4-[3-[5-carboxy-2-(4-carboxyphenyl)-3-oxo-1H-pyrazol-4-yl]propa-1,2-dienyl]-2-(4-carboxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 90901291
(4Z)-2-(4-bromophenyl)-5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]pyrazol-3-one
CID 5341507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid (CID 136657725) is 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(O)C1=Cc1c(C)[nH]n(-c2ccc(C(O)O)cc2)c1=O.
What is the InChIKey of 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid?
The InChIKey is HLKMARXWLIEEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,20,23,25,28,32-33H,1-2H3,(H,30,31).
What are the key properties of 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid?
4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid has a molecular weight of 450.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-hydroxy-5-methyl-3H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 136657725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).